
\chapter{DftD3 dispersion constants}
\label{app:dftd3const}

These are suggested dispersion values for some of the DFTB parameterizations for
use with the DftD3 model (see p.~\pref{sec:dftbp.DftD3}). The table below gives
the old defaults for DFTB3, those for which the 3OB parameters were fitted at
the halogen correction stage, along with choices for the various OB2
parameterizations for range separated calculations.

\begin{tabular}{|c|ccccc|}
  \hline Becke-Johnson damping
  & old default & 3OB & OB2 (base) & OB2 (shift) & OB2 (split)\\
  \hline
  $a_1$ & 0.5719 & 0.746 & 0.717 & 0.816 & 0.497\\
  $a_2$ & 3.6017 & 4.191 & 2.565 & 2.057 & 3.622\\
  $s_6$ & 1.0    & 1.0   & 1.0   & 1.0   & 1.0\\
  $s_8$ & 0.5883 & 3.209 & 0.011 & 0.010 & 0.010\\
  \hline
\end{tabular}

Note: for the H5 corrected model, the DftD3 zero-damping parameters given on
page~\pref{page:dftbp.H5} should be used. 
